Information card for entry 4026785

Structure parameters

• Formula: C21 H11 B Br5 F2 N3
• Calculated formula: C21 H11 B Br5 F2 N3
• SMILES: [B]1(F)(F)[n]2c(c(Br)c(Br)c2=C(c2c(Br)c(Br)c(Br)n12)c1ccccc1)Nc1ccccc1
• Title of publication: Regioselective Stepwise Bromination of Boron Dipyrromethene (BODIPY) Dyes
• Authors of publication: Lijuan Jiao; Weidong Pang; Jinyuan Zhou; Yun Wei; Xiaolong Mu; Guifeng Bai; Erhong Hao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9988 - 9996
• a: 17.35 ± 0.003 Å
• b: 13.448 ± 0.002 Å
• c: 9.9745 ± 0.0015 Å
• α: 90°
• β: 93.922 ± 0.002°
• γ: 90°
• Cell volume: 2321.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No